HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21 (4) | 5.887 | 16.467 | 7.452 | 90.00 | 94.82 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.113 | 16.459 | 7.178 | 90.00 | 102.19 | 90.00 | -505.368 eV | 1.94% | Download CIF |
| MACE-OFF | P21 (4) | 5.716 | 16.430 | 7.314 | 90.00 | 95.10 | 90.00 | -54044.708 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21 (4) | 5.892 | 16.482 | 7.453 | 90.00 | 94.77 | 90.00 | -503.439 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 6.220 | 16.437 | 7.149 | 90.00 | 105.35 | 90.00 | -505.388 eV | 2.63% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.465 | 16.569 | 7.603 | 90.00 | 91.59 | 90.00 | -54044.692 kJ/mol | 1.94% | Download CIF |
| GAFF+UMA | P21 (4) | 5.515 | 16.521 | 7.900 | 90.00 | 90.13 | 90.00 | -503.400 eV | 2.54% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.